manifold_sphere.h
2b75c78f697dlammm-devel

manifold_sphere.h
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			#ifndef LMP_MANIFOLD_SPHERE_H
			#define LMP_MANIFOLD_SPHERE_H

			#include "manifold.h"

			namespace LAMMPS_NS {

			namespace user_manifold {


			// A sphere:
			class manifold_sphere : public manifold {
			public:
			enum { NPARAMS = 1 };
			manifold_sphere( LAMMPS lmp, int, char * ) : manifold(lmp){}

			virtual ~manifold_sphere(){}
			virtual double g( const double *x )
			{
			double R = params[0];
			double r2 = x[0]x[0] + x[1]x[1] + x[2]*x[2];
			return r2 - R*R;
			}

			virtual double g_and_n( const double x, double nn )
			{
			double R = params[0];
			double r2 = x[0]x[0] + x[1]x[1] + x[2]*x[2];
			nn[0] = 2*x[0];
			nn[1] = 2*x[1];
			nn[2] = 2*x[2];

			return r2 - R*R;
			}

			virtual void n( const double x, double nn )
			{
			nn[0] = 2*x[0];
			nn[1] = 2*x[1];
			nn[2] = 2*x[2];
			}

			virtual void H( double *x, double h[3][3] )
			{
			h[0][1] = h[0][2] = h[1][0] = h[1][2] = h[2][0] = h[2][1] = 0.0;
			h[0][0] = h[1][1] = h[2][2] = 2.0;
			}

			static const char* type(){ return "sphere"; }
			virtual const char *id(){ return type(); }
			static int expected_argc(){ return NPARAMS; }
			virtual int nparams(){ return NPARAMS; }
			};
			}

			}


			#endif // LMP_MANIFOLD_SPHERE_H